trimethoxy-1,3,5-triazine

• ChemBase ID: 148891
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: COc1nc(nc(n1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(n1)OC
• InChI: InChI=1S/C6H9N3O3/c1-10-4-7-5(11-2)9-6(8-4)12-3/h1-3H3
• InChIKey: DFUGJTBMQKRCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethoxy-1,3,5-triazine
• IUPAC Traditional name: trimethoxy-1,3,5-triazine
• Synonyms: 2,4,6-Trimethoxy-1,3,5-triazine; 2,4,6-三甲氧基-1,3,5-三嗪

Database IDs

• CAS Number: 877-89-4
• EC Number: 212-896-2
• MDL Number: MFCD00142809
• PubChem SID: 24865492; 162243063
• PubChem CID: 13419

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4190763
• LogD (pH = 7.4): 1.4190763
• Log P: 1.4190763
• Molar Refractivity: 41.7492 cm^3
• Polarizability: 15.379773 Å^3
• Polar Surface Area: 66.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H9N3O3

DETAILS

Sigma Aldrich - 407879

Packaging
1 g in glass bottle